NP-MRD: Showing NP-Card for Leu-Arg-Asn-Arg (NP0340140)

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Record Information

Version

2.0

Created at

2024-09-12 01:42:52 UTC

Updated at

2024-09-12 01:42:52 UTC

NP-MRD ID

NP0340140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leu-Arg-Asn-Arg

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272304152D          

 39 38  0  0  0  0            999 V2000
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   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2884   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
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 38 20  2  0  0  0  0
 39 20  1  0  0  0  0
M  END


  Mrv2104 05272304152D          

 39 38  0  0  0  0            999 V2000
   -5.5879    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382    2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7483   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2884   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6386   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082    0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686   -3.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487   -2.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985   -2.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -4.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  2  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 22  1  0  0  0  0
 31 13  1  4  0  0  0
 31 17  2  0  0  0  0
 32 14  1  4  0  0  0
 32 19  2  0  0  0  0
 33 15  1  4  0  0  0
 33 18  2  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  2  0  0  0  0
 39 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC(O)=N)C(O)=NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H43N11O6/c1-11(2)9-12(23)17(35)31-13(5-3-7-29-21(25)26)18(36)33-15(10-16(24)34)19(37)32-14(20(38)39)6-4-8-30-22(27)28/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)(H4,25,26,29)(H4,27,28,30)

> <INCHI_KEY>
PFUDAVBUJIYNMF-UHFFFAOYNA-N

> <FORMULA>
C22H43N11O6

> <MOLECULAR_WEIGHT>
557.657

> <EXACT_MASS>
557.339778149

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.65978610862528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
-6.810700087717461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.4581305931987254

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9223816675675436

> <JCHEM_PKA_STRONGEST_BASIC>
12.315940803149736

> <JCHEM_POLAR_SURFACE_AREA>
328.9700000000001

> <JCHEM_REFRACTIVITY>
173.27400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.431   5.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.951   4.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.463  -3.662   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.365  -1.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.951  -3.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.374  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.472  -4.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.853  -2.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.935   2.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.910  -6.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.439   3.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.943   1.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.943  -2.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.886  -2.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.415  -4.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.398  -6.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.439  -0.169   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.431  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.406  -3.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.992  -5.699   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.667  -1.334   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -13.455   1.577   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -5.390  -5.408   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -17.488  -7.154   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0     -19.504  -5.408   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.675  -0.169   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.171  -2.789   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -16.984  -4.535   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.155  -1.043   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -12.447  -1.334   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -5.894  -3.953   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -9.927  -4.535   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      -5.894  -8.027   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.927  -0.461   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.423  -1.916   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.910  -2.207   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.902  -1.043   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.382  -0.169   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3   13                                                       
CONECT    6    4   14                                                       
CONECT    7    3   29                                                       
CONECT    8    4   30                                                       
CONECT    9   11   12                                                       
CONECT   10   15   16                                                       
CONECT   11    1    2    9                                                  
CONECT   12    9   17   23                                                  
CONECT   13    5   18   31                                                  
CONECT   14    6   20   32                                                  
CONECT   15   10   19   33                                                  
CONECT   16   10   24   34                                                  
CONECT   17   12   31   35                                                  
CONECT   18   13   33   36                                                  
CONECT   19   15   32   37                                                  
CONECT   20   14   38   39                                                  
CONECT   21   25   26   29                                                  
CONECT   22   27   28   30                                                  
CONECT   23   12                                                            
CONECT   24   16                                                            
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29    7   21                                                       
CONECT   30    8   22                                                       
CONECT   31   13   17                                                       
CONECT   32   14   19                                                       
CONECT   33   15   18                                                       
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₄₃N₁₁O₆

Average Mass

557.6570 Da

Monoisotopic Mass

557.33978 Da

IUPAC Name

2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid

Traditional Name

2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CC(O)=N)C(O)=NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1/C22H43N11O6/c1-11(2)9-12(23)17(35)31-13(5-3-7-29-21(25)26)18(36)33-15(10-16(24)34)19(37)32-14(20(38)39)6-4-8-30-22(27)28/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)(H4,25,26,29)(H4,27,28,30)

InChI Key

PFUDAVBUJIYNMF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-6.8	ChemAxon
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	12.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	328.97 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	173.27 m³·mol⁻¹	ChemAxon
Polarizability	58.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Leu-Arg-Asn-Arg (NP0340140)

MOL for NP0340140 (Leu-Arg-Asn-Arg)

3D MOL for NP0340140 (Leu-Arg-Asn-Arg)

3D SDF for NP0340140 (Leu-Arg-Asn-Arg)

3D-SDF for NP0340140 (Leu-Arg-Asn-Arg)

PDB for NP0340140 (Leu-Arg-Asn-Arg)

3D PDB for NP0340140 (Leu-Arg-Asn-Arg)

SMILES for NP0340140 (Leu-Arg-Asn-Arg)

INCHI for NP0340140 (Leu-Arg-Asn-Arg)

Structure for NP0340140 (Leu-Arg-Asn-Arg)

3D Structure for NP0340140 (Leu-Arg-Asn-Arg)